4-phenylnonane-2-thione

C15H22S — CID 23365648

IUPAC4-phenylnonane-2-thione
SMILESCCCCCC(CC(C)=S)c1ccccc1
InChIInChI=1S/C15H22S/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3
InChIKeyMXIDAQXCSOATOX-UHFFFAOYSA-N
MW234.41 g/mol
LogP5.13
Rot. Bonds7

About 4-phenylnonane-2-thione

4-phenylnonane-2-thione (PubChem CID 23365648) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 4-phenylnonane-2-thione.

Molecular Properties

Compound Name4-phenylnonane-2-thione
PubChem CID23365648
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name4-phenylnonane-2-thione
SMILESCCCCCC(CC(C)=S)c1ccccc1
InChIInChI=1S/C15H22S/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3
InChIKeyMXIDAQXCSOATOX-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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hentriacontan-13-ylbenzene
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(1-pentyl-3-phenylheptyl)benzene
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3-phenylundecan-1-ol
CID 101150144
CID 58843291
CID 58843291
1,1-diamino-4-phenylhexadecan-2-one
CID 70443579
methyl 3-phenylundecanoate
CID 608715
1-chlorooctan-2-ylbenzene
CID 66033446
1-bromododecan-2-ylbenzene
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2-phenylundecan-1-amine
CID 57256894

Frequently Asked Questions

What is the IUPAC name of 4-phenylnonane-2-thione?
The IUPAC name of 4-phenylnonane-2-thione (CID 23365648) is 4-phenylnonane-2-thione.
What is the SMILES notation for 4-phenylnonane-2-thione?
The canonical SMILES for 4-phenylnonane-2-thione is CCCCCC(CC(C)=S)c1ccccc1.
What is the InChIKey of 4-phenylnonane-2-thione?
The InChIKey is MXIDAQXCSOATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3.
What are the key properties of 4-phenylnonane-2-thione?
4-phenylnonane-2-thione has a molecular weight of 234.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylnonane-2-thione is sourced from PubChem (CID 23365648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).